International Journal of Quantum Chemistry

Cover image for Vol. 114 Issue 9

5 May 2014

Volume 114, Issue 9

Pages i–iv, 543–609

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Full Papers
    1. You have free access to this content
      Cover Image, Volume 114, Issue 9 (pages i–ii)

      Version of Record online: 19 MAR 2014 | DOI: 10.1002/qua.24671

      Thumbnail image of graphical abstract

      Because the stress tensor is not uniquely defined, the bonding indicators originating from the quantum stress tensor may inherit this ambiguity. The cover shows how the bonding analysis of the nitrogen molecule depends on the chosen stress tensor form, as presented by Kati Finzel on page 568(DOI: 10.1002/qua.24618). Along the red lines, the bonding indicators may exhibit critical points. The value of λ, given by the color scale, codes the stress tensor representation, which is needed to form a critical point at exactly that position.

    2. You have free access to this content
      Inside Cover, Volume 114, Issue 9 (pages iii–iv)

      Version of Record online: 19 MAR 2014 | DOI: 10.1002/qua.24672

      Thumbnail image of graphical abstract

      The self-energy shifting for the second-order response matrix in combination with the use of a damping parameter is efficiently implemented for calculations of medium-sized molecular systems, including glycine and naphthalene. The approach provides coupled-cluster with singles and doubles (CCSD)-like accuracy at a more affordable computational expense. On page 577(DOI: 10.1002/qua.24625), Masaaki Saitow, Tomonori Ida, and Yuji Mochizuki present results for several small- to medium-sized molecules, followed by promising agreements that are confirmed for both Rydberg and valence excitations.

  2. Full Papers

    1. Top of page
    2. Cover Image
    3. Full Papers
    1. Efficient calculation of two-electron integrals for high angular basis functions (pages 543–552)

      Koji Yasuda and Hironori Maruoka

      Version of Record online: 15 JAN 2014 | DOI: 10.1002/qua.24607

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      The computation of electron repulsion integrals (ERIs) is the most time-consuming process in the density functional calculation. The performance of this step is governed by memory operations, because most ERIs are stored on memory. To reduce these operations, it is proposed to optimize the calculation order of ERIs and to calculate each ERI with three or six cooperating threads. Together with a recent graphics processing unit, this method accelerates the self-consistent field calculation almost 4-fold.

    2. Trapping acrylamide by a Michael addition: A computational study of the reaction between acrylamide and niacin (pages 553–559)

      George Papamokos, Jens Dreyer, Luciano Navarini and Paolo Carloni

      Version of Record online: 27 JAN 2014 | DOI: 10.1002/qua.24610

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      Acrylamide, a neurotoxic and probably carcinogenic substance, is found in many food categories. It is formed in carbohydrate-rich foods cooked in high temperatures as a Maillard reaction product. Many mitigation strategies have been proposed, one being the reaction with niacin, widely known as vitamin B3. The product of this reaction, 1-propanamide-3-carboxy pyridinium, was confirmed experimentally by NMR studies. The energy profile for this reaction is studied here using density functional theory.

    3. Molecular design of organic dyes with diketopyrrolopyrrole for dye-sensitized solar cell: A theoretical approach (pages 560–567)

      Cheng-Long Wang, Jian Wang, Fu-Quan Bai, Jie Chen and Hong-Xing Zhang

      Version of Record online: 24 FEB 2014 | DOI: 10.1002/qua.24611

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      Dye-sensitized solar cells offer the prospect of low-cost and high-efficiency devices for harvesting solar energy. The design of three new V5-based organic dyes is aided by first-principles calculations of open-circuit voltage and short-circuit current. The in silico designed metal-free organic dyes show improved performances.

    4. How does the ambiguity of the electronic stress tensor influence its ability to serve as bonding indicator (pages 568–576)

      Kati Finzel

      Version of Record online: 6 FEB 2014 | DOI: 10.1002/qua.24618

      Thumbnail image of graphical abstract

      As the stress tensor is not uniquely defined, bonding indicators originating from the quantum stress tensor may inherit this ambiguity. When the influence of this ambiguity is analyzed, and the consequences for the representation of chemical bonding are discussed, it is found that the scaled trace of the stress tensor may serve as a suitable bonding indicator over a wide range of representations. Instead, the eigenvalues of the stress tensor heavily depend on the stress tensor representation.

    5. Improved description of the orbital relaxation effect by practical use of the self-energy (pages 577–586)

      Masaaki Saitow, Tomonori Ida and Yuji Mochizuki

      Version of Record online: 4 FEB 2014 | DOI: 10.1002/qua.24625

      Thumbnail image of graphical abstract

      The self-energy shifting for the second-order response matrix in combination with the use of a dumping parameter is efficiently implemented for calculations of medium-sized molecular systems, including glycine and naphthalene. The developed approach provides coupled-cluster with singles and doubles (CCSD)-like accuracy at a more affordable computational expense.

    6. Theoretical study of Pu and Am tetracarbide molecules (pages 587–597)

      Peter Pogány, Attila Kovács and Rudy J. M. Konings

      Version of Record online: 19 FEB 2014 | DOI: 10.1002/qua.24628

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      Actinide carbides are promising advanced nuclear fuel materials. Theoretical modeling of these systems is of paramount importance, given the experimental challenges of handling complexes of highly radioactive transuranium elements. In this article, the electronic structure and ground-state molecular properties of Pu and Am tetracarbides are investigated by means of relativistic multireference methods (CASSCF/CASPT2) and density functional theory calculations.

    7. 3D-QSAR studies and molecular design on a novel series of pyrimidine benzimidazoles as Lck inhibitors (pages 598–609)

      Wen Guo Xie, Dan Qing Fang, Wen Juan Wu, Rong Zhang, Guo Hua Zeng, Shao Jie Ma, Jing Heng Wu and Yong Shen

      Version of Record online: 26 FEB 2014 | DOI: 10.1002/qua.24645

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      Lck kinase is a promising drug target for therapeutics against autoimmune and inflammatory diseases, among others. In this article, quantitative structure–activity analyses are applied to the study of a series of Lck inhibitors based on pyrimidine benzimidazole. Six new compounds with high inhibitory activity are theoretically proposed for synthesis.

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